3D structure for Cp403700, (S)-1-{2-[(5-Chloro-1h-Indole-2-Carbonyl)-Amino]-3-Phenyl-Propionyl}-Azetidine-3-Carboxylate (DB03744)

445459
  -OEChem-10051720213D

50 53  0     1  0  0  0  0  0999 V2000
    8.2881    0.3579    1.1948 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1963    1.5530    1.9688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6941    3.1722   -1.2392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7887    1.7163    0.4929 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1984    0.9618   -1.5323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933    1.4584    0.5428 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0998   -0.1683    0.4651 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0747    1.1425   -1.3221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5600    2.3550   -0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7945    2.6175    0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8877    0.9783   -0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242    0.9895    1.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3397   -0.2997    0.4662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1179    2.3550   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8253   -1.4964    1.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7588   -2.7909    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.4736   -0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2435    0.5519   -0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532   -3.1915   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043   -3.5564    0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0186    0.0772    0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746    0.3910    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819    1.0590   -0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918   -4.3879   -0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430   -4.7527   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001    0.1702    0.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5582    1.5191   -1.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6367   -5.1684   -0.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7848    0.6244    0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.2883   -0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2096    3.0133   -1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2305    3.5532    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3538    2.4836    1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4900    0.1255   -0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4070    0.7620   -1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6667   -0.3783   -0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2550   -1.5936    2.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8648   -1.3396    1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5933   -0.5152    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6725    3.1709   -1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7562   -2.5893   -0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2529   -3.2414    1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6762   -0.4433    1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7754    1.5776   -2.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6430   -4.7111   -1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566   -5.3603   -0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6165   -0.3478    1.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5411    2.0360   -2.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5887   -6.0997   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6864    1.6389   -1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  1  0  0  0  0
  3 40  1  0  0  0  0
  4 14  2  0  0  0  0
  5 17  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 39  1  0  0  0  0
  8 18  1  0  0  0  0
  8 23  1  0  0  0  0
  8 44  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  2  0  0  0  0
 19 24  1  0  0  0  0
 19 41  1  0  0  0  0
 20 25  2  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 24 45  1  0  0  0  0
 25 28  1  0  0  0  0
 25 46  1  0  0  0  0
 26 29  2  0  0  0  0
 26 47  1  0  0  0  0
 27 30  2  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 30  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03744

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RONLONYAIBUEKT-IBGZPJMESA-N/SDF?record_type=3d

> <SMILES>
[H][C@@](CC1=CC=CC=C1)(NC(=O)C1=CC2=C(N1)C=CC(Cl)=C2)C(=O)N1CC(C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H20ClN3O4/c23-16-6-7-17-14(9-16)10-18(24-17)20(27)25-19(8-13-4-2-1-3-5-13)21(28)26-11-15(12-26)22(29)30/h1-7,9-10,15,19,24H,8,11-12H2,(H,25,27)(H,29,30)/t19-/m0/s1

> <INCHI_KEY>
RONLONYAIBUEKT-IBGZPJMESA-N

> <FORMULA>
C22H20ClN3O4

> <MOLECULAR_WEIGHT>
425.865

> <EXACT_MASS>
425.11423385

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9993002835666306

> <JCHEM_AVERAGE_POLARIZABILITY>
43.71752144993134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2S)-2-[(5-chloro-1H-indol-2-yl)formamido]-3-phenylpropanoyl]azetidine-3-carboxylic acid

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.50964164

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.080507438656381

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.845290329638393

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7803564037773814

> <JCHEM_POLAR_SURFACE_AREA>
102.5

> <JCHEM_REFRACTIVITY>
111.48690000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for Cp403700, (S)-1-{2-[(5-Chloro-1h-Indole-2-Carbonyl)-Amino]-3-Phenyl-Propionyl}-Azetidine-3-Carboxylate (DB03744)

Structure for Cp403700, (S)-1-{2-[(5-Chloro-1h-Indole-2-Carbonyl)-Amino]-3-Phenyl-Propionyl}-Azetidine-3-Carboxylate (DB03744)